QSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| C04 | S02 | sing | 1.81Å | 1.68Å | |
| C05 | C04 | sing | 1.53Å | 1.67Å | |
| N07 | C06 | sing | 1.47Å | 1.45Å | |
| C08 | N07 | sing | 1.38Å | 1.45Å | |
| N09 | C08 | doub | 1.33Å | 1.32Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.32Å | Aromatic |
| N11 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | N11 | sing | 1.33Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C17 | C05 | sing | 1.53Å | 1.66Å | |
| S02 | C17 | sing | 1.81Å | 1.68Å | |
| C08 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C16 | doub | 1.41Å | 1.37Å | Aromatic |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O03 | 121.1° | 122.4° |
| O01 | S02 | C04 | 110.6° | 112.7° |
| O01 | S02 | C17 | 112.7° | 112.8° |
| O03 | S02 | C04 | 109.9° | 112.7° |
| O03 | S02 | C17 | 110.2° | 112.8° |
| S02 | C04 | C05 | 87.5° | 89.9° |
| C04 | S02 | C17 | 87.3° | 73.1° |
| S02 | C04 | H042 | 114.7° | 113.1° |
| S02 | C04 | H041 | 114.6° | 113.2° |
| C04 | C05 | C06 | 114.7° | 113.2° |
| C04 | C05 | C17 | 88.2° | 89.9° |
| C05 | C04 | H042 | 114.6° | 113.2° |
| C05 | C04 | H041 | 114.6° | 113.1° |
| C04 | C05 | H051 | 112.6° | 113.1° |
| C06 | N07 | C08 | 122.5° | 120.0° |
| N07 | C06 | C05 | 111.2° | 109.5° |
| N07 | C06 | H062 | 109.0° | 109.5° |
| N07 | C06 | H061 | 109.0° | 109.5° |
| C06 | N07 | H071 | 106.1° | 120.0° |
| N07 | C08 | N09 | 117.9° | 120.9° |
| N07 | C08 | C16 | 125.2° | 120.8° |
| C08 | N07 | H071 | 106.1° | 120.0° |
| C08 | N09 | C10 | 124.6° | 121.0° |
| N09 | C08 | C16 | 117.0° | 118.3° |
| N09 | C10 | N11 | 120.1° | 122.7° |
| N09 | C10 | H101 | 120.0° | 118.6° |
| C10 | N11 | C12 | 120.1° | 120.7° |
| N11 | C10 | H101 | 120.0° | 118.6° |
| N11 | C12 | N13 | 131.2° | 134.3° |
| N11 | C12 | C16 | 120.4° | 118.5° |
| C12 | N13 | C14 | 110.1° | 110.0° |
| N13 | C12 | C16 | 108.4° | 107.1° |
| C12 | N13 | H131 | 124.9° | 124.9° |
| N13 | C14 | C15 | 108.0° | 109.8° |
| N13 | C14 | H141 | 126.0° | 125.1° |
| C14 | N13 | H131 | 125.0° | 125.0° |
| C14 | C15 | C16 | 107.6° | 106.8° |
| C14 | C15 | H151 | 126.2° | 126.6° |
| C15 | C14 | H141 | 126.0° | 125.0° |
| C15 | C16 | C08 | 136.3° | 135.2° |
| C15 | C16 | C12 | 105.8° | 106.2° |
| C16 | C15 | H151 | 126.2° | 126.6° |
| C06 | C05 | C17 | 111.0° | 113.1° |
| C06 | C05 | H051 | 114.8° | 112.5° |
| C05 | C06 | H062 | 109.1° | 109.5° |
| C05 | C06 | H061 | 109.0° | 109.5° |
| C05 | C17 | S02 | 88.0° | 89.9° |
| C05 | C17 | H172 | 114.5° | 113.1° |
| C05 | C17 | H171 | 114.5° | 113.2° |
| C17 | C05 | H051 | 112.7° | 113.1° |
| S02 | C17 | H172 | 114.5° | 113.1° |
| S02 | C17 | H171 | 114.6° | 113.2° |
| C08 | C16 | C12 | 117.9° | 118.6° |
| H172 | C17 | H171 | 109.5° | 112.5° |
| H042 | C04 | H041 | 109.5° | 112.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O03 | C04 | 131.0° | 139.6° |
| O01 | S02 | O03 | C17 | 134.5° | 139.9° |
| O01 | S02 | C04 | C17 | 113.2° | 108.2° |
| O01 | S02 | C04 | C05 | 135.4° | 136.8° |
| O01 | S02 | C17 | C05 | 133.6° | 136.7° |
| O01 | S02 | C17 | H172 | 17.5° | 21.5° |
| O01 | S02 | C17 | H171 | 110.2° | 108.0° |
| O01 | S02 | C04 | H042 | 19.4° | 107.9° |
| O01 | S02 | C04 | H041 | 108.5° | 21.5° |
| O03 | S02 | C04 | C17 | 110.5° | 108.2° |
| O03 | S02 | C04 | C05 | 88.3° | 79.6° |
| O03 | S02 | C17 | C05 | 87.9° | 79.5° |
| O03 | S02 | C17 | H172 | 156.0° | 165.3° |
| O03 | S02 | C17 | H171 | 28.3° | 35.8° |
| O03 | S02 | C04 | H042 | 155.7° | 35.7° |
| O03 | S02 | C04 | H041 | 27.8° | 165.2° |
| S02 | C04 | C05 | H042 | 116.1° | 115.3° |
| S02 | C04 | C05 | H041 | 116.0° | 115.3° |
| S02 | C04 | C05 | C06 | 134.8° | 148.1° |
| S02 | C04 | C05 | C17 | 22.5° | 32.9° |
| C04 | S02 | C17 | H172 | 93.8° | 86.6° |
| C04 | S02 | C17 | H171 | 138.5° | 143.9° |
| S02 | C04 | H042 | H041 | 130.5° | 129.8° |
| S02 | C04 | C05 | H051 | 91.5° | 82.3° |
| C04 | C05 | C06 | N07 | 67.3° | 84.6° |
| C04 | C05 | C06 | C17 | 98.0° | 100.4° |
| C04 | C05 | C06 | H051 | 132.7° | 129.8° |
| C04 | C05 | C17 | H051 | 113.8° | 115.2° |
| C04 | C05 | C17 | H172 | 93.6° | 82.4° |
| C04 | C05 | C17 | H171 | 138.7° | 148.2° |
| C05 | C04 | H042 | H041 | 130.4° | 129.8° |
| C04 | C05 | C06 | H062 | 53.0° | 155.4° |
| C04 | C05 | C06 | H061 | 172.5° | 35.4° |
| C06 | N07 | C08 | H071 | 121.8° | 179.9° |
| C06 | N07 | C08 | N09 | 172.6° | 0.0° |
| N07 | C06 | C05 | H062 | 120.3° | 120.0° |
| N07 | C06 | C05 | H061 | 120.3° | 120.0° |
| N07 | C06 | C05 | C17 | 165.3° | 175.0° |
| C06 | N07 | C08 | C16 | 7.4° | 180.0° |
| N07 | C06 | C05 | H051 | 65.4° | 45.2° |
| N07 | C06 | H062 | H061 | 119.2° | 120.0° |
| N07 | C08 | N09 | C16 | 180.0° | 179.9° |
| N07 | C08 | N09 | C10 | 179.2° | 180.0° |
| N07 | C08 | C16 | C15 | 0.5° | 0.1° |
| C08 | N07 | C06 | C05 | 80.1° | 180.0° |
| N07 | C08 | C16 | C12 | 180.0° | 179.7° |
| C08 | N07 | C06 | H062 | 159.6° | 60.0° |
| C08 | N07 | C06 | H061 | 40.2° | 60.0° |
| C08 | N09 | C10 | N11 | 1.0° | 0.4° |
| N09 | C08 | C16 | C15 | 179.5° | 179.9° |
| N09 | C08 | C16 | C12 | 0.0° | 0.3° |
| C08 | N09 | C10 | H101 | 179.0° | 180.0° |
| N09 | C08 | N07 | H071 | 65.6° | 180.0° |
| N09 | C10 | N11 | H101 | 180.0° | 179.6° |
| N09 | C10 | N11 | C12 | 0.4° | 0.5° |
| C10 | N09 | C08 | C16 | 0.9° | 0.0° |
| C10 | N11 | C12 | N13 | 179.7° | 179.9° |
| C10 | N11 | C12 | C16 | 0.4° | 0.2° |
| N11 | C12 | N13 | C16 | 179.4° | 180.0° |
| N11 | C12 | N13 | C14 | 179.7° | 179.9° |
| N11 | C12 | C16 | C15 | 179.8° | 179.9° |
| N11 | C12 | C16 | C08 | 0.6° | 0.2° |
| C12 | N11 | C10 | H101 | 179.6° | 179.9° |
| N11 | C12 | N13 | H131 | 0.3° | 0.1° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 0.1° | 0.0° |
| N13 | C12 | C16 | C15 | 0.3° | 0.0° |
| N13 | C12 | C16 | C08 | 180.0° | 179.8° |
| C12 | N13 | C14 | H141 | 179.9° | 180.0° |
| N13 | C14 | C15 | H141 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | N13 | C12 | C16 | 0.3° | 0.0° |
| N13 | C14 | C15 | H151 | 179.9° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C08 | 179.8° | 179.7° |
| C14 | C15 | C16 | C12 | 0.3° | 0.0° |
| C15 | C14 | N13 | H131 | 179.9° | 180.0° |
| C15 | C16 | C08 | C12 | 179.5° | 179.6° |
| C16 | C15 | C14 | H141 | 179.9° | 180.0° |
| C06 | C05 | C17 | H051 | 130.4° | 129.5° |
| C06 | C05 | C17 | S02 | 138.4° | 148.2° |
| C06 | C05 | C17 | H172 | 22.2° | 32.9° |
| C06 | C05 | C17 | H171 | 105.4° | 96.6° |
| C06 | C05 | C04 | H042 | 18.7° | 96.6° |
| C06 | C05 | C04 | H041 | 109.1° | 32.8° |
| C05 | C06 | H062 | H061 | 119.2° | 120.0° |
| C05 | C06 | N07 | H071 | 158.1° | 0.0° |
| C05 | C17 | S02 | H172 | 116.1° | 115.2° |
| C05 | C17 | S02 | H171 | 116.1° | 115.3° |
| C05 | C17 | H172 | H171 | 130.2° | 129.8° |
| C17 | C05 | C04 | H042 | 93.6° | 148.1° |
| C17 | C05 | C04 | H041 | 138.5° | 82.4° |
| C17 | C05 | C06 | H062 | 45.0° | 55.0° |
| C17 | C05 | C06 | H061 | 74.4° | 65.0° |
| S02 | C17 | H172 | H171 | 130.2° | 129.8° |
| C17 | S02 | C04 | H042 | 93.8° | 143.9° |
| C17 | S02 | C04 | H041 | 138.3° | 86.7° |
| S02 | C17 | C05 | H051 | 91.3° | 82.4° |
| C08 | C16 | C15 | H151 | 0.2° | 0.4° |
| C16 | C08 | N07 | H071 | 114.4° | 0.1° |
| C12 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C12 | N13 | H131 | 179.7° | 180.0° |
| H172 | C17 | C05 | H051 | 152.6° | 162.4° |
| H171 | C17 | C05 | H051 | 24.9° | 32.9° |
| H151 | C15 | C14 | H141 | 0.2° | 0.1° |
| H141 | C14 | N13 | H131 | 0.1° | 0.0° |
| H042 | C04 | C05 | H051 | 152.5° | 32.9° |
| H041 | C04 | C05 | H051 | 24.6° | 162.4° |
| H051 | C05 | C06 | H062 | 174.3° | 74.8° |
| H051 | C05 | C06 | H061 | 54.8° | 165.2° |
| H062 | C06 | N07 | H071 | 37.8° | 119.9° |
| H061 | C06 | N07 | H071 | 81.7° | 120.1° |
